(E)-3-[4-(diethylamino)phenyl]-1-[3-[4-(4-methylphenyl)triazol-1-yl]phenyl]prop-2-en-1-one

C28H28N4O — CID 118707704

IUPAC(E)-3-[4-(diethylamino)phenyl]-1-[3-[4-(4-methylphenyl)triazol-1-yl]phenyl]prop-2-en-1-one
SMILESCCN(CC)c1ccc(/C=C/C(=O)c2cccc(-n3cc(-c4ccc(C)cc4)nn3)c2)cc1
InChIInChI=1S/C28H28N4O/c1-4-31(5-2)25-16-11-22(12-17-25)13-18-28(33)24-7-6-8-26(19-24)32-20-27(29-30-32)23-14-9-21(3)10-15-23/h6-20H,4-5H2,1-3H3/b18-13+
InChIKeyNKKGLQAKFHBBKO-QGOAFFKASA-N
MW436.56 g/mol
LogP5.99
Rot. Bonds8

About (E)-3-[4-(diethylamino)phenyl]-1-[3-[4-(4-methylphenyl)triazol-1-yl]phenyl]prop-2-en-1-one

(E)-3-[4-(diethylamino)phenyl]-1-[3-[4-(4-methylphenyl)triazol-1-yl]phenyl]prop-2-en-1-one (PubChem CID 118707704) has the molecular formula C28H28N4O and a molecular weight of 436.56 g/mol. Its IUPAC name is (E)-3-[4-(diethylamino)phenyl]-1-[3-[4-(4-methylphenyl)triazol-1-yl]phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[4-(diethylamino)phenyl]-1-[3-[4-(4-methylphenyl)triazol-1-yl]phenyl]prop-2-en-1-one
PubChem CID118707704
Molecular FormulaC28H28N4O
Molecular Weight436.56 g/mol
Exact Mass436.23
IUPAC Name(E)-3-[4-(diethylamino)phenyl]-1-[3-[4-(4-methylphenyl)triazol-1-yl]phenyl]prop-2-en-1-one
SMILESCCN(CC)c1ccc(/C=C/C(=O)c2cccc(-n3cc(-c4ccc(C)cc4)nn3)c2)cc1
InChIInChI=1S/C28H28N4O/c1-4-31(5-2)25-16-11-22(12-17-25)13-18-28(33)24-7-6-8-26(19-24)32-20-27(29-30-32)23-14-9-21(3)10-15-23/h6-20H,4-5H2,1-3H3/b18-13+
InChIKeyNKKGLQAKFHBBKO-QGOAFFKASA-N
XLogP5.99
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.56
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-phenyl-3-(1-m-tolyl-1H-tetrazol-5-yl)propan-1-one
CID 46890278
(2-Methylphenyl)-[1-(4-propan-2-ylphenyl)triazol-4-yl]methanone
CID 71681516
(2-Aminophenyl)-[1-(4-propan-2-ylphenyl)triazol-4-yl]methanone
CID 71681680
(3-Aminophenyl)-[1-(4-propan-2-ylphenyl)triazol-4-yl]methanone
CID 71681681
(4-Aminophenyl)-[1-(4-propan-2-ylphenyl)triazol-4-yl]methanone
CID 71681682
(2-aminophenyl)(1-(3-isopropylphenyl)-1H-1,2,3-triazol-4-yl)methanone
CID 71681838
(2-Aminophenyl)-[1-(3-ethylphenyl)triazol-4-yl]methanone
CID 71681839
(2-Aminophenyl)-[1-(3-tert-butylphenyl)triazol-4-yl]methanone
CID 71681843
(2-Aminophenyl)-[1-(3-phenylphenyl)triazol-4-yl]methanone
CID 71681844
1-[4-(5-tert-butyl-1H-1,2,3-triazol-1-yl)phenyl]ethan-1-one
CID 747469
N-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]benzamide
CID 2104088
[4-[[4-(4-Pentylphenyl)triazol-1-yl]methyl]phenyl]-phenylmethanone
CID 24793584

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(diethylamino)phenyl]-1-[3-[4-(4-methylphenyl)triazol-1-yl]phenyl]prop-2-en-1-one?
The IUPAC name of (E)-3-[4-(diethylamino)phenyl]-1-[3-[4-(4-methylphenyl)triazol-1-yl]phenyl]prop-2-en-1-one (CID 118707704) is (E)-3-[4-(diethylamino)phenyl]-1-[3-[4-(4-methylphenyl)triazol-1-yl]phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-[4-(diethylamino)phenyl]-1-[3-[4-(4-methylphenyl)triazol-1-yl]phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-3-[4-(diethylamino)phenyl]-1-[3-[4-(4-methylphenyl)triazol-1-yl]phenyl]prop-2-en-1-one is CCN(CC)c1ccc(/C=C/C(=O)c2cccc(-n3cc(-c4ccc(C)cc4)nn3)c2)cc1.
What is the InChIKey of (E)-3-[4-(diethylamino)phenyl]-1-[3-[4-(4-methylphenyl)triazol-1-yl]phenyl]prop-2-en-1-one?
The InChIKey is NKKGLQAKFHBBKO-QGOAFFKASA-N. The full InChI is InChI=1S/C28H28N4O/c1-4-31(5-2)25-16-11-22(12-17-25)13-18-28(33)24-7-6-8-26(19-24)32-20-27(29-30-32)23-14-9-21(3)10-15-23/h6-20H,4-5H2,1-3H3/b18-13+.
What are the key properties of (E)-3-[4-(diethylamino)phenyl]-1-[3-[4-(4-methylphenyl)triazol-1-yl]phenyl]prop-2-en-1-one?
(E)-3-[4-(diethylamino)phenyl]-1-[3-[4-(4-methylphenyl)triazol-1-yl]phenyl]prop-2-en-1-one has a molecular weight of 436.56 g/mol, XLogP of 5.99, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(diethylamino)phenyl]-1-[3-[4-(4-methylphenyl)triazol-1-yl]phenyl]prop-2-en-1-one is sourced from PubChem (CID 118707704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).